Try beta.chemspider
- Double-bond stereo
(4Z)-2,2,7,7,12,12,17,17-Octamethyl-4,9,14,19-cycloicosatetraene-1,3,6,8,11,13,16,18-octone
CC1(C(=O)/C=C\C(=O)C(C(=O)/C=C\C(=O)C(C(=O)/C=C\C(=O)C(C(=O)/C=C\C1=O)(C)C)(C)C)(C)C)C
InChI=1S/C28H32O8/c1-25(2)17(29)9-11-19(31)26(3,4)21(33)13-15-23(35)28(7,8)24(36)16-14-22(34)27(5,6)20(32)12-10-18(25)30/h9-16H,1-8H3/b11-9-,12-10-,15-13-,16-14+
ZESYLGKHDBKSPD-GKXLIHFYSA-N
CSID:4534065, http://www.chemspider.com/Chemical-Structure.4534065.html (accessed 06:32, Jun 5, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.67 (Adapted Stein & Brown method) Melting Pt (deg C): 296.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-015 (Modified Grain method) Subcooled liquid VP: 2.84E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.115e-005 log Kow used: 8.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10753 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.892E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.10 (KowWin est) Log Kaw used: -26.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 34.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1699 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0735 (recalcitrant) Biowin4 (Primary Survey Model) : 2.3398 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5000 Biowin6 (MITI Non-Linear Model): 0.0406 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.8607 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.79E-010 Pa (2.84E-012 mm Hg) Log Koa (Koawin est ): 34.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E+003 Octanol/air (Koa) model: 6.3E+021 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.9792 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.700000 E-17 cm3/molecule-sec Half-Life = 1.637 Days (at 7E11 mol/cm3) Half-Life = 39.291 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.478E+006 Log Koc: 6.739 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.303 (BCF = 2010) log Kow used: 8.10 (estimated) Volatilization from Water: Henry LC: 1.2E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.087E+025 hours (4.53E+023 days) Half-Life from Model Lake : 1.186E+026 hours (4.942E+024 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.61e-017 1.33 1000 Water 0.591 4.32e+003 1000 Soil 52.7 8.64e+003 1000 Sediment 46.7 3.89e+004 0 Persistence Time: 1.5e+004 hr
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